LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -69.6136 0) to (40.1893 69.6136 6.30219) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.92957 5.32535 6.30219 Created 1466 atoms create_atoms CPU = 0.000849962 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.92957 5.32535 6.30219 Created 1466 atoms create_atoms CPU = 0.000715017 secs 1466 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2908 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9836.7913 0 -9836.7913 1556.1657 84 0 -9877.6061 0 -9877.6061 -7336.6115 Loop time of 3.14075 on 1 procs for 84 steps with 2908 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9836.79131224 -9877.59692532 -9877.60605778 Force two-norm initial, final = 39.8306 0.260711 Force max component initial, final = 9.50861 0.0122102 Final line search alpha, max atom move = 1 0.0122102 Iterations, force evaluations = 84 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0224 | 3.0224 | 3.0224 | 0.0 | 96.23 Neigh | 0.09171 | 0.09171 | 0.09171 | 0.0 | 2.92 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009733 | | | 0.31 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16692 ave 16692 max 16692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924688 ave 924688 max 924688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924688 Ave neighs/atom = 317.981 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.5 | 12.5 | 12.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -9877.6061 0 -9877.6061 -7336.6115 35263.502 87 0 -9877.7644 0 -9877.7644 -3188.3618 35159.988 Loop time of 0.139092 on 1 procs for 3 steps with 2908 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9877.60605778 -9877.76342897 -9877.76443886 Force two-norm initial, final = 149.336 0.279988 Force max component initial, final = 114.724 0.0356115 Final line search alpha, max atom move = 0.000153132 5.45327e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13665 | 0.13665 | 0.13665 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001846 | | | 1.33 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16697 ave 16697 max 16697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924348 ave 924348 max 924348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924348 Ave neighs/atom = 317.864 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9877.7644 0 -9877.7644 -3188.3618 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2908 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16713 ave 16713 max 16713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924608 ave 924608 max 924608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924608 Ave neighs/atom = 317.953 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.01 | 12.01 | 12.01 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -9877.7644 -9877.7644 40.114973 139.2271 6.2953289 -3188.3618 -3188.3618 -1.1652247 -9562.2992 -1.6209841 2.3001117 1183.9594 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2908 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16713 ave 16713 max 16713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462304 ave 462304 max 462304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924608 ave 924608 max 924608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924608 Ave neighs/atom = 317.953 Neighbor list builds = 0 Dangerous builds = 0 2908 -9877.76443885537 eV 2.30011168683562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03